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317821-69-5 molecular structure
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(2R)-2-[(4-benzoylphenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid

ChemBase ID: 161268
Molecular Formular: C18H17NO6S2
Molecular Mass: 407.46068
Monoisotopic Mass: 407.04972927
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)N[C@@H](CSS(=O)(=O)C)C(=O)O)C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccc(cc1)C(=O)c1ccccc1)N[C@H](C(=O)O)CSS(=O)(=O)C
InChI:
InChI=1S/C18H17NO6S2/c1-27(24,25)26-11-15(18(22)23)19-17(21)14-9-7-13(8-10-14)16(20)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKey:
NGQQVLYXKREEOA-HNNXBMFYSA-N

Cite this record

CBID:161268 http://www.chembase.cn/molecule-161268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(4-benzoylphenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(4-benzoylphenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid
Synonyms
N-(4-Benzoylbenzoyl)-L-cysteine Methanesulfonate (Ester)
Benzophenone-4-carboxamidocysteine Methanethiosulfonate
CAS Number
317821-69-5
PubChem SID
162255403
PubChem CID
40418804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B205000 external link Add to cart
PubChem 40418804 external link
Data Source Data ID Price
TRC
B205000 external link Add to cart Please log in.
Data Source Data ID
PubChem 40418804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7605133  H Acceptors
H Donor LogD (pH = 5.5) -0.9658743 
LogD (pH = 7.4) -1.7878546  Log P 1.7091596 
Molar Refractivity 102.0926 cm3 Polarizability 40.07128 Å3
Polar Surface Area 117.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off White Solid expand Show data source
Melting Point
39-42°C expand Show data source
Storage Condition
Hygroscopic, Store under Inert atmosphere -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B205000 external link
A trifunctional conjugate containing a photo reactive benzophenone group, a carboxylate to enhance solubility, and an MTS function for SH coupling.

REFERENCES

REFERENCES

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  • • Horn, R., et al.: J. Gen. Physiol., 116, 461 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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